benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate

C21H21N3O4S — CID 134450693

IUPACbenzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
SMILESO=C(OCc1ccccc1)S(=O)(=O)N1CC(Cn2ccnc2)Cc2ccccc21
InChIInChI=1S/C21H21N3O4S/c25-21(28-15-17-6-2-1-3-7-17)29(26,27)24-14-18(13-23-11-10-22-16-23)12-19-8-4-5-9-20(19)24/h1-11,16,18H,12-15H2
InChIKeyDIRMHTJKZQJEOV-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.23
Rot. Bonds5

About benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate

benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate (PubChem CID 134450693) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
PubChem CID134450693
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namebenzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
SMILESO=C(OCc1ccccc1)S(=O)(=O)N1CC(Cn2ccnc2)Cc2ccccc21
InChIInChI=1S/C21H21N3O4S/c25-21(28-15-17-6-2-1-3-7-17)29(26,27)24-14-18(13-23-11-10-22-16-23)12-19-8-4-5-9-20(19)24/h1-11,16,18H,12-15H2
InChIKeyDIRMHTJKZQJEOV-UHFFFAOYSA-N
XLogP3.23
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate?
The IUPAC name of benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate (CID 134450693) is benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate.
What is the SMILES notation for benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate?
The canonical SMILES for benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate is O=C(OCc1ccccc1)S(=O)(=O)N1CC(Cn2ccnc2)Cc2ccccc21.
What is the InChIKey of benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate?
The InChIKey is DIRMHTJKZQJEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-21(28-15-17-6-2-1-3-7-17)29(26,27)24-14-18(13-23-11-10-22-16-23)12-19-8-4-5-9-20(19)24/h1-11,16,18H,12-15H2.
What are the key properties of benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate?
benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate has a molecular weight of 411.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate is sourced from PubChem (CID 134450693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).